MMsINC Database Search


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MMsINC code: MMs01774056

Type: Neutral
Formula: C₂₀H₁₉IN₂O₂

SMILES:

Ic1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(c3)C)C)cc1

InChI:

InChI=1/C20H19IN2O2/c1-4-25-20(24)17-11-22-18-13(3)9-12(2)10-16(18)19(17)23-15-7-5-14(21)6-8-15/h5-11H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.704 kcal/mol

Physical Properties
Molecular Weight: 446.288 g/mol	logS: -5.92859	SlogP: 5.37654	Reactive groups: 0

Topological Properties
Globularity: 0.114579	Sterimol/B1: 3.42562	Sterimol/B2: 3.49538	Sterimol/B3: 4.97304
Sterimol/B4: 10.6713	Sterimol/L: 15.4394

Surface and Volume Properties
Accessible surface: 645.231	Positive charged surface: 374.674	Negative charged surface: 267.591	Volume: 354
Hydrophobic surface: 573.519	Hydrophilic surface: 71.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.